N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

C12H10F2N4O3 — CID 79756592

IUPACN-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C12H10F2N4O3/c1-2-5-15-6-9-16-12(17-21-9)10-7(13)3-4-8(11(10)14)18(19)20/h2-4,15H,1,5-6H2
InChIKeyZAUBSUGWYBUUPT-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.20
Rot. Bonds6

About N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 79756592) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID79756592
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC NameN-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1
InChIInChI=1S/C12H10F2N4O3/c1-2-5-15-6-9-16-12(17-21-9)10-7(13)3-4-8(11(10)14)18(19)20/h2-4,15H,1,5-6H2
InChIKeyZAUBSUGWYBUUPT-UHFFFAOYSA-N
XLogP2.20
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79756258
1-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 79753728
N-cyclopropyl-3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 79755256
N-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79720127
2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428156
(2R)-2-amino-2-[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114985996
2-[5-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 79772716
5-(2,6-difluoro-3-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 79768783
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 115279656
2,2,2-trifluoro-N-[[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 79262457
3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 114016052
N-[[3-(5-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 113398106

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 79756592) is N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(-c2c(F)ccc([N+](=O)[O-])c2F)no1.
What is the InChIKey of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is ZAUBSUGWYBUUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-2-5-15-6-9-16-12(17-21-9)10-7(13)3-4-8(11(10)14)18(19)20/h2-4,15H,1,5-6H2.
What are the key properties of N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 296.23 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,6-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 79756592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).